4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride

C45H47ClN4O4 — CID 89123183

IUPAC4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
SMILESCc1cc(C)cc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(C#N)cc6)cn5)c(C)c4)CC3)cc2)c1.Cl
InChIInChI=1S/C45H46N4O4.ClH/c1-32-23-33(2)25-42(24-32)51-22-17-36-5-9-38(10-6-36)30-48-18-20-49(21-19-48)44(50)16-13-40-26-34(3)45(35(4)27-40)53-43-15-14-41(29-47-43)52-31-39-11-7-37(28-46)8-12-39;/h5-16,23-27,29H,17-22,30-31H2,1-4H3;1H/b16-13+;
InChIKeyPZJNOPVQBAXPND-ZUQRMPMESA-N
MW743.35 g/mol
LogP8.96
Rot. Bonds13

About 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride

4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride (PubChem CID 89123183) has the molecular formula C45H47ClN4O4 and a molecular weight of 743.35 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
PubChem CID89123183
Molecular FormulaC45H47ClN4O4
Molecular Weight743.35 g/mol
Exact Mass742.33
IUPAC Name4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
SMILESCc1cc(C)cc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(C#N)cc6)cn5)c(C)c4)CC3)cc2)c1.Cl
InChIInChI=1S/C45H46N4O4.ClH/c1-32-23-33(2)25-42(24-32)51-22-17-36-5-9-38(10-6-36)30-48-18-20-49(21-19-48)44(50)16-13-40-26-34(3)45(35(4)27-40)53-43-15-14-41(29-47-43)52-31-39-11-7-37(28-46)8-12-39;/h5-16,23-27,29H,17-22,30-31H2,1-4H3;1H/b16-13+;
InChIKeyPZJNOPVQBAXPND-ZUQRMPMESA-N
XLogP8.96
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.35
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride with MolForge

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Related Compounds

4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
CID 67327987
(E)-3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 89123089
3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 173483817
4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
CID 67328146
4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
CID 89123284
4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile
CID 53361080
3-[3-chloro-4-[[5-[(3-fluoro-5-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 67353140
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 67327227
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 53361134
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 53361026
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 89123279
3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 173483927

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride (CID 89123183) is 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride is Cc1cc(C)cc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(C#N)cc6)cn5)c(C)c4)CC3)cc2)c1.Cl.
What is the InChIKey of 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?
The InChIKey is PZJNOPVQBAXPND-ZUQRMPMESA-N. The full InChI is InChI=1S/C45H46N4O4.ClH/c1-32-23-33(2)25-42(24-32)51-22-17-36-5-9-38(10-6-36)30-48-18-20-49(21-19-48)44(50)16-13-40-26-34(3)45(35(4)27-40)53-43-15-14-41(29-47-43)52-31-39-11-7-37(28-46)8-12-39;/h5-16,23-27,29H,17-22,30-31H2,1-4H3;1H/b16-13+;.
What are the key properties of 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?
4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride has a molecular weight of 743.35 g/mol, XLogP of 8.96, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 89123183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).